4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C13H17NO3 — CID 70895994

IUPAC4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(Cc2ccccc2)CC1CO
InChIInChI=1S/C13H17NO3/c15-9-12-7-11(8-14(12)13(16)17)6-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)
InChIKeyFORODKGJCNCROS-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.59
Rot. Bonds3

About 4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 70895994) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID70895994
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(Cc2ccccc2)CC1CO
InChIInChI=1S/C13H17NO3/c15-9-12-7-11(8-14(12)13(16)17)6-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)
InChIKeyFORODKGJCNCROS-UHFFFAOYSA-N
XLogP1.59
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S,3R)-2-benzyl-3-hydroxy-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384189
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
CID 97391952
1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 97470438
(2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxamide
CID 97470441
1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone
CID 155524241
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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 70895994) is 4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CC(Cc2ccccc2)CC1CO.
What is the InChIKey of 4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is FORODKGJCNCROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-9-12-7-11(8-14(12)13(16)17)6-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17).
What are the key properties of 4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70895994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).